N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 830044
• 分子式: C17H21N9O
• 平均质量: 367.40834
• 单一同位素质量: 367.18690634
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1c[nH]nc1n1cnnn1)Cc1ccncc1
• InChI: InChI=1S/C17H21N9O/c1-24-8-4-14(5-9-24)25(11-13-2-6-18-7-3-13)17(27)15-10-19-21-16(15)26-12-20-22-23-26/h2-3,6-7,10,12,14H,4-5,8-9,11H2,1H3,(H,19,21)
• InChIKey: BREXFWQUBAAWQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.948787
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.1191602
• LogD (pH = 7.4): -1.2485999
• Log P: -0.25908908
• 摩尔折射率: 103.7724 cm^3
• 极化性: 37.078472 Å^3
• 极化表面积: 108.72 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: 7
• 质子供体: 1
• Log P: -1.3
• LOG S: -0.78
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 5