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

• ChemBase编号: 599014
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n2c(nn1)CCN(CC2)CCC)C(NC(=O)c1cnccc1)CC(C)C
• Canonical SMILES: CCCN1CCc2n(CC1)c(nn2)C(NC(=O)c1cccnc1)CC(C)C
• InChI: InChI=1S/C20H30N6O/c1-4-9-25-10-7-18-23-24-19(26(18)12-11-25)17(13-15(2)3)22-20(27)16-6-5-8-21-14-16/h5-6,8,14-15,17H,4,7,9-13H2,1-3H3,(H,22,27)
• InChIKey: FHILIDBLHXGPOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.786891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0768486
• LogD (pH = 7.4): 0.7022982
• Log P: 1.5545394
• 摩尔折射率: 107.9237 cm^3
• 极化性: 40.53096 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.49
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4