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

• ChemBase编号: 374232
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)C1Cc2c(C1)cccc2)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H29N5O/c1-14(2)11-18(20-25-24-19-7-8-22-9-10-26(19)20)23-21(27)17-12-15-5-3-4-6-16(15)13-17/h3-6,14,17-18,22H,7-13H2,1-2H3,(H,23,27)
• InChIKey: KNRQVJFPZOUPHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.109546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9464245
• LogD (pH = 7.4): 0.53872174
• Log P: 2.0826807
• 摩尔折射率: 107.3782 cm^3
• 极化性: 40.909927 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 2.09
• LOG S: -3.66
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5