2-{1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidin-2-yl}pyridine

• ChemBase编号: 392254
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)N1CCCCC1c1ccccn1)C
• InChI: InChI=1S/C21H29N5O/c1-16(2)24-11-7-13-26-17(15-24)14-19(23-26)21(27)25-12-6-4-9-20(25)18-8-3-5-10-22-18/h3,5,8,10,14,16,20H,4,6-7,9,11-13,15H2,1-2H3
• InChIKey: FWJCKFDFVVOCPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidin-2-yl}pyridine
• IUPAC传统名: 2-(1-{5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperidin-2-yl)pyridine
• 别名: 5-isopropyl-2-[(2-pyridin-2-ylpiperidin-1-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2138128
• LogD (pH = 7.4): 1.88121
• Log P: 2.2587593
• 摩尔折射率: 117.766 cm^3
• 极化性: 40.754673 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.76
• LOG S: -2.08
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3