3-(2-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}phenyl)pyrrolidine

• ChemBase编号: 578848
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n12c(nnc1CCN(C(=O)c1c(C3CNCC3)cccc1)CC2)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1C1CCNC1)N1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C23H25N5O/c29-23(20-9-5-4-8-19(20)18-10-12-24-16-18)27-13-11-21-25-26-22(28(21)15-14-27)17-6-2-1-3-7-17/h1-9,18,24H,10-16H2
• InChIKey: WLCRTODGLCPVPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}phenyl)pyrrolidine
• IUPAC传统名: 3-(2-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}phenyl)pyrrolidine
• 别名: 3-phenyl-7-[2-(3-pyrrolidinyl)benzoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1924748
• LogD (pH = 7.4): -0.8276976
• Log P: 2.0423403
• 摩尔折射率: 125.5121 cm^3
• 极化性: 43.685234 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.13
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3