3-(1H-indol-3-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide

• ChemBase编号: 654981
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n12nc(cc1CNCC2)CNC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCC2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N5O/c24-18(6-5-13-10-20-17-4-2-1-3-16(13)17)21-11-14-9-15-12-19-7-8-23(15)22-14/h1-4,9-10,19-20H,5-8,11-12H2,(H,21,24)
• InChIKey: ACOZZIUECFSMHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide
• IUPAC传统名: 3-(1H-indol-3-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide
• 别名: 3-(1H-indol-3-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.417792
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.98324966
• LogD (pH = 7.4): 0.68507814
• Log P: 1.1116883
• 摩尔折射率: 103.9223 cm^3
• 极化性: 36.74835 Å^3
• 极化表面积: 74.74 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: 3
• Log P: -0.12
• LOG S: -2.77
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 5