1-methyl-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 598311
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NC(c1n2c(nn1)CCNCC2)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)c1nn(c2c1CCCC2)C)C
• InChI: InChI=1S/C19H29N7O/c1-12(2)16(18-23-22-15-8-9-20-10-11-26(15)18)21-19(27)17-13-6-4-5-7-14(13)25(3)24-17/h12,16,20H,4-11H2,1-3H3,(H,21,27)
• InChIKey: VEVSVVIKURRIDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.258794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8557575
• LogD (pH = 7.4): -0.3705009
• Log P: 1.1732769
• 摩尔折射率: 116.8804 cm^3
• 极化性: 39.14725 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.41
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4