N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 483835
• 分子式: C26H31N3O3S
• 平均质量: 465.60764
• 单一同位素质量: 465.20861287
• SMILES: c1(C(=O)N(Cc2cc(OCCc3sccc3)ccc2)CC2OCCC2)[nH]nc2c1CCCC2
• Canonical SMILES: O=C(c1[nH]nc2c1CCCC2)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C26H31N3O3S/c30-26(25-23-10-1-2-11-24(23)27-28-25)29(18-21-8-4-13-31-21)17-19-6-3-7-20(16-19)32-14-12-22-9-5-15-33-22/h3,5-7,9,15-16,21H,1-2,4,8,10-14,17-18H2,(H,27,28)
• InChIKey: CAMSMGIXLGCCCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(2-thienyl)ethoxy]benzyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.304997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7328987
• LogD (pH = 7.4): 4.732946
• Log P: 4.7330003
• 摩尔折射率: 131.2515 cm^3
• 极化性: 49.595253 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 5.49
• LOG S: -7.02
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 9