(2S)-1-(1-methylpiperidin-4-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidine-2-carboxamide

• ChemBase编号: 436299
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: n12nc(cc1CNCCC2)CNC(=O)[C@H]1N(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCC[C@H]1C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H32N6O/c1-23-10-5-16(6-11-23)24-8-2-4-18(24)19(26)21-13-15-12-17-14-20-7-3-9-25(17)22-15/h12,16,18,20H,2-11,13-14H2,1H3,(H,21,26)/t18-/m0/s1
• InChIKey: MZBHANGBFJRCLH-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(1-methylpiperidin-4-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(1-methylpiperidin-4-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidine-2-carboxamide
• 别名: 1-(1-methylpiperidin-4-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.804924
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.976484
• LogD (pH = 7.4): -3.7630289
• Log P: -0.6699641
• 摩尔折射率: 114.5447 cm^3
• 极化性: 40.11729 Å^3
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.27
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 4