N-({3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 615957
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(Cc1cc(OCCc2c(ncs2)C)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N(Cc1cccc(c1)OCCc1scnc1C)CC1CCCO1
• InChI: InChI=1S/C25H30N4O3S/c1-17-23(33-16-26-17)10-12-32-19-6-2-5-18(13-19)14-29(15-20-7-4-11-31-20)25(30)24-21-8-3-9-22(21)27-28-24/h2,5-6,13,16,20H,3-4,7-12,14-15H2,1H3,(H,27,28)
• InChIKey: JGBUBTUQWBRTPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-({3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.912152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6529202
• LogD (pH = 7.4): 3.6541634
• Log P: 3.6541793
• 摩尔折射率: 129.5504 cm^3
• 极化性: 48.65813 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.08
• LOG S: -6.45
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 9