N-(piperidin-4-yl)-1-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 597954
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(C(=O)N(Cc2cnccc2)C2CCNCC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(N(C1CCNCC1)Cc1cccnc1)c1cnn(c1)C(C)C
• InChI: InChI=1S/C18H25N5O/c1-14(2)23-13-16(11-21-23)18(24)22(17-5-8-19-9-6-17)12-15-4-3-7-20-10-15/h3-4,7,10-11,13-14,17,19H,5-6,8-9,12H2,1-2H3
• InChIKey: LRRYVLALWRCDPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(piperidin-4-yl)-1-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-4-piperidinyl-N-(3-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6693876
• LogD (pH = 7.4): -1.9132097
• Log P: 0.62304014
• 摩尔折射率: 105.6127 cm^3
• 极化性: 35.958 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -1.74
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5