3-({7-[(2R)-pyrrolidine-2-carbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine

• ChemBase编号: 836466
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n12c(nnc1CCN(C(=O)[C@@H]1NCCC1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)Cc1cccnc1)[C@H]1CCCN1
• InChI: InChI=1S/C17H22N6O/c24-17(14-4-2-7-19-14)22-8-5-15-20-21-16(23(15)10-9-22)11-13-3-1-6-18-12-13/h1,3,6,12,14,19H,2,4-5,7-11H2/t14-/m1/s1
• InChIKey: CFMYFARMZSRXMT-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 3-({7-[(2R)-pyrrolidine-2-carbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine
• IUPAC传统名: 3-({7-[(2R)-pyrrolidine-2-carbonyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine
• 别名: 7-D-prolyl-3-(pyridin-3-ylmethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.073239
• LogD (pH = 7.4): -3.0698671
• Log P: -0.709118
• 摩尔折射率: 91.4233 cm^3
• 极化性: 34.581963 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: -1.06
• LOG S: -0.69
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3