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

• ChemBase编号: 442688
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C(=O)c1n(ccc1)C)C2
• Canonical SMILES: O=C(NC1CC1)CCc1cc2n(n1)CCCN(C2)C(=O)c1cccn1C
• InChI: InChI=1S/C19H25N5O2/c1-22-9-2-4-17(22)19(26)23-10-3-11-24-16(13-23)12-15(21-24)7-8-18(25)20-14-5-6-14/h2,4,9,12,14H,3,5-8,10-11,13H2,1H3,(H,20,25)
• InChIKey: DGIYRDNOPAZNRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[5-(1-methyl-1H-pyrrole-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[5-(1-methylpyrrole-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• 别名: N-cyclopropyl-3-{5-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-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: 15.289539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29405034
• LogD (pH = 7.4): 0.2940989
• Log P: 0.29409954
• 摩尔折射率: 110.1676 cm^3
• 极化性: 37.223457 Å^3
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.8
• LOG S: -1.56
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5