N-[3-(1H-indazol-1-yl)propyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase编号: 595465
• 分子式: C19H26N8O2
• 平均质量: 398.46214
• 单一同位素质量: 398.21787211
• SMILES: c1(n(nnn1)CCC(=O)NCCCn1ncc2c1cccc2)CN1CCOCC1
• Canonical SMILES: O=C(CCn1nnnc1CN1CCOCC1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C19H26N8O2/c28-19(20-7-3-8-26-17-5-2-1-4-16(17)14-21-26)6-9-27-18(22-23-24-27)15-25-10-12-29-13-11-25/h1-2,4-5,14H,3,6-13,15H2,(H,20,28)
• InChIKey: ARUXGGUXWCFYOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indazol-1-yl)propyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC传统名: N-[3-(indazol-1-yl)propyl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-[3-(1H-indazol-1-yl)propyl]-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.435305
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.46273386
• LogD (pH = 7.4): -0.4117675
• Log P: -0.41107747
• 摩尔折射率: 132.1672 cm^3
• 极化性: 42.26315 Å^3
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.31
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 9