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

• ChemBase编号: 636010
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C20H26N4O2/c25-20(9-7-16-12-17-13-21-10-3-11-24(17)23-16)22-14-18-8-6-15-4-1-2-5-19(15)26-18/h1-2,4-5,12,18,21H,3,6-11,13-14H2,(H,22,25)/t18-/m1/s1
• InChIKey: PNXYBHBRSDPAJW-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-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: 15.479423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5667052
• LogD (pH = 7.4): 0.054720737
• Log P: 1.3291309
• 摩尔折射率: 111.32 cm^3
• 极化性: 38.780437 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: 0.97
• LOG S: -2.61
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5