N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1,5-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 351076
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(nn(c(c1)C)C)C(=O)NCc1c(N(C2CCCCC2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1nn(c(c1)C)C)C1CCCCC1
• InChI: InChI=1S/C19H27N5O/c1-14-12-17(22-24(14)3)19(25)21-13-15-8-7-11-20-18(15)23(2)16-9-5-4-6-10-16/h7-8,11-12,16H,4-6,9-10,13H2,1-3H3,(H,21,25)
• InChIKey: ALDADGDPIIJAJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-1,5-dimethylpyrazole-3-carboxamide
• 别名: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-1,5-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.185989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.371436
• LogD (pH = 7.4): 3.0449955
• Log P: 3.0694065
• 摩尔折射率: 111.9262 cm^3
• 极化性: 37.339615 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: 3.03
• LOG S: -4.82
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5