1-{[5-(cyclopropylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-(furan-2-carbonyl)piperazine

• ChemBase编号: 423332
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c12n(nc(c1)CN1CCN(C(=O)c3occc3)CC1)CCCN(C2)CC1CC1
• Canonical SMILES: O=C(c1ccco1)N1CCN(CC1)Cc1nn2c(c1)CN(CCC2)CC1CC1
• InChI: InChI=1S/C21H29N5O2/c27-21(20-3-1-12-28-20)25-10-8-23(9-11-25)15-18-13-19-16-24(14-17-4-5-17)6-2-7-26(19)22-18/h1,3,12-13,17H,2,4-11,14-16H2
• InChIKey: VWRYBIBWYLHBIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(cyclopropylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-(furan-2-carbonyl)piperazine
• IUPAC传统名: 1-{[5-(cyclopropylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-(furan-2-carbonyl)piperazine
• 别名: 5-(cyclopropylmethyl)-2-{[4-(2-furoyl)-1-piperazinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9949365
• LogD (pH = 7.4): -0.13751495
• Log P: 0.9428195
• 摩尔折射率: 119.6232 cm^3
• 极化性: 41.166187 Å^3
• 极化表面积: 57.75 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: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.57
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 5