N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 835452
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: O=C(NC(c1nccc(c1)C)C1CC1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H27N5O/c1-14-7-9-22-18(11-14)20(15-3-4-15)23-19(26)6-5-16-12-17-13-21-8-2-10-25(17)24-16/h7,9,11-12,15,20-21H,2-6,8,10,13H2,1H3,(H,23,26)
• InChIKey: YOEKKOBNTNYYMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[cyclopropyl(4-methyl-2-pyridinyl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.430561
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7366635
• LogD (pH = 7.4): -0.04037551
• Log P: 1.2350845
• 摩尔折射率: 111.849 cm^3
• 极化性: 39.04109 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -1.81
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6