N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 684337
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCCc1cc(c(cc1)OCCC)OC
• Canonical SMILES: CCCOc1ccc(cc1OC)CCNC(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C18H21N5O3/c1-3-10-26-15-5-4-13(11-16(15)25-2)6-8-19-18(24)14-7-9-23-17(12-14)20-21-22-23/h4-5,7,9,11-12H,3,6,8,10H2,1-2H3,(H,19,24)
• InChIKey: QILLLELBZDREEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[2-(3-methoxy-4-propoxyphenyl)ethyl]tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• 极化性: 36.401123 Å^3
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.459877
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.454371
• LogD (pH = 7.4): 2.4543707
• Log P: 2.454371
• 摩尔折射率: 109.6925 cm^3

Provided by Chembridge

• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.3