N-methyl-1-[2-(piperidin-1-yl)ethyl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 544281
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)c1nnn(c1)CCN1CCCCC1
• InChI: InChI=1S/C19H29N7O/c1-24(13-17-15-7-3-4-8-16(15)20-21-17)19(27)18-14-26(23-22-18)12-11-25-9-5-2-6-10-25/h14H,2-13H2,1H3,(H,20,21)
• InChIKey: FXVKLHAVCXELSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[2-(piperidin-1-yl)ethyl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-[2-(piperidin-1-yl)ethyl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-[2-(1-piperidinyl)ethyl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0432931
• LogD (pH = 7.4): 0.69134396
• Log P: 1.8995603
• 摩尔折射率: 117.2708 cm^3
• 极化性: 39.298615 Å^3
• 极化表面积: 82.94 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: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -3.6
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6