N-methyl-N-phenyl-4-{[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}aniline

• ChemBase编号: 630663
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1)C(C)C
• Canonical SMILES: CN(c1ccccc1)c1ccc(cc1)CN1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C23H29N5/c1-18(2)23-25-24-22-13-14-27(15-16-28(22)23)17-19-9-11-21(12-10-19)26(3)20-7-5-4-6-8-20/h4-12,18H,13-17H2,1-3H3
• InChIKey: WCZPESIYJPJKFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-phenyl-4-{[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}aniline
• IUPAC传统名: 4-({3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)-N-methyl-N-phenylaniline
• 别名: 4-[(3-isopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]-N-methyl-N-phenylaniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4770057
• LogD (pH = 7.4): 3.2434404
• Log P: 3.952713
• 摩尔折射率: 116.3634 cm^3
• 极化性: 43.741352 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 3.72
• LOG S: -5.24
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4