1-methyl-N-(piperidin-4-yl)-3-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 352579
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(C(=O)N(Cc2cnccc2)C2CCNCC2)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(C1CCNCC1)Cc1cccnc1)C
• InChI: InChI=1S/C19H27N5O/c1-3-5-16-12-18(23(2)22-16)19(25)24(17-7-10-20-11-8-17)14-15-6-4-9-21-13-15/h4,6,9,12-13,17,20H,3,5,7-8,10-11,14H2,1-2H3
• InChIKey: ACZXSZXWMPBIOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(piperidin-4-yl)-3-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-(piperidin-4-yl)-5-propyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-methyl-N-4-piperidinyl-3-propyl-N-(3-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2463703
• LogD (pH = 7.4): -1.4901174
• Log P: 1.046133
• 摩尔折射率: 110.1422 cm^3
• 极化性: 37.720375 Å^3
• 极化表面积: 63.05 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: 0.19
• LOG S: -1.86
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6