N-[(1-cyclopentylpiperidin-3-yl)methyl]-1-methyl-N-[2-(piperidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 552788
• 分子式: C23H39N5O
• 平均质量: 401.58866
• 单一同位素质量: 401.31546089
• SMILES: c1(C(=O)N(CC2CN(C3CCCC3)CCC2)CCN2CCCCC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C23H39N5O/c1-25-22(11-12-24-25)23(29)28(17-16-26-13-5-2-6-14-26)19-20-8-7-15-27(18-20)21-9-3-4-10-21/h11-12,20-21H,2-10,13-19H2,1H3
• InChIKey: XXGSUCZXDYOJPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-1-methyl-N-[2-(piperidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-2-methyl-N-[2-(piperidin-1-yl)ethyl]pyrazole-3-carboxamide
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-1-methyl-N-[2-(1-piperidinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6703079
• LogD (pH = 7.4): -0.82910955
• Log P: 2.3717756
• 摩尔折射率: 130.4553 cm^3
• 极化性: 45.75278 Å^3

Provided by Chembridge

• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -2.41