N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 613176
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H26N4O2/c25-20(7-6-16-12-17-13-21-9-3-10-24(17)23-16)22-14-19-18-5-2-1-4-15(18)8-11-26-19/h1-2,4-5,12,19,21H,3,6-11,13-14H2,(H,22,25)
• InChIKey: NFIRMJNCDGXVHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-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: 15.523874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9778259
• LogD (pH = 7.4): -0.35639992
• Log P: 0.9180102
• 摩尔折射率: 111.8229 cm^3
• 极化性: 38.788357 Å^3
• 极化表面积: 68.18 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: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.16
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5