N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 314290
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(n[nH]c(c1)C)C(=O)N(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)C)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H34N4O2/c1-16-13-20(23-22-16)21(26)25(15-19-7-4-12-27-19)14-17-8-10-24(11-9-17)18-5-2-3-6-18/h13,17-19H,2-12,14-15H2,1H3,(H,22,23)
• InChIKey: ODIHRSOWEUWXEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-5-methyl-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.938912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0329899
• LogD (pH = 7.4): -0.0787561
• Log P: 2.0967996
• 摩尔折射率: 108.3319 cm^3
• 极化性: 41.24373 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.84
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6