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

• ChemBase编号: 493092
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c12n(nc(c1)CCC(=O)NC(C)C)CCCN(C2)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1CCCn2c(C1)cc(n2)CCC(=O)NC(C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)22-20(26)6-5-16-11-18-14-24(9-4-10-25(18)23-16)13-17-12-19(27-3)7-8-21-17/h7-8,11-12,15H,4-6,9-10,13-14H2,1-3H3,(H,22,26)
• InChIKey: AIIBUIJEKPQZNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(4-methoxypyridin-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-3-{5-[(4-methoxypyridin-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-isopropyl-3-{5-[(4-methoxy-2-pyridinyl)methyl]-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: 15.535694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75875384
• LogD (pH = 7.4): 0.5981621
• Log P: 0.72788924
• 摩尔折射率: 116.0458 cm^3
• 极化性: 40.526157 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.27
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7