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

• ChemBase编号: 726305
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(n[nH]c(c1)C)C(=O)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)C)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H31N5O/c1-17-13-21(25-24-17)22(28)27(16-19-5-4-10-23-14-19)15-18-8-11-26(12-9-18)20-6-2-3-7-20/h4-5,10,13-14,18,20H,2-3,6-9,11-12,15-16H2,1H3,(H,24,25)
• InChIKey: IMXQLWDJFMVOSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.927077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0170394
• LogD (pH = 7.4): 0.008455188
• Log P: 2.183547
• 摩尔折射率: 112.5329 cm^3
• 极化性: 42.601246 Å^3
• 极化表面积: 65.12 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: 2.19
• LOG S: -3.89
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6