1-[2-({[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase编号: 455694
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c12n(nc(c1)CNc1c(C(=O)N3CCCC3)cccn1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1ncccc1C(=O)N1CCCC1
• InChI: InChI=1S/C20H26N6O2/c1-15(27)25-10-5-11-26-17(14-25)12-16(23-26)13-22-19-18(6-4-7-21-19)20(28)24-8-2-3-9-24/h4,6-7,12H,2-3,5,8-11,13-14H2,1H3,(H,21,22)
• InChIKey: XSMBDXWVPFGCPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC传统名: 1-[2-({[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]amino}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.116554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20496671
• LogD (pH = 7.4): 0.38424182
• Log P: 0.38713104
• 摩尔折射率: 119.4028 cm^3
• 极化性: 39.839764 Å^3
• 极化表面积: 83.36 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: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.42
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4